Materials Data on Nd2Fe3CoSi4 by Materials Project

Abstract

Nd2Fe3CoSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Nd–Si bond lengths are 3.13 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Fe+2.67+, two equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.68 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Fe+2.67+, and one Si4- atom.